ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate

C21H27NO4 — CID 11439734

IUPACethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(C)C)c(C(=O)OCC)cn1Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-5-25-19(23)12-18-20(15(3)4)17(21(24)26-6-2)14-22(18)13-16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13H2,1-4H3
InChIKeyXVKBQZUTGPDPGF-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.94
Rot. Bonds8

About ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate

ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate (PubChem CID 11439734) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate
PubChem CID11439734
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(C)C)c(C(=O)OCC)cn1Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-5-25-19(23)12-18-20(15(3)4)17(21(24)26-6-2)14-22(18)13-16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13H2,1-4H3
InChIKeyXVKBQZUTGPDPGF-UHFFFAOYSA-N
XLogP3.94
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate (CID 11439734) is ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate is CCOC(=O)Cc1c(C(C)C)c(C(=O)OCC)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is XVKBQZUTGPDPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-25-19(23)12-18-20(15(3)4)17(21(24)26-6-2)14-22(18)13-16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13H2,1-4H3.
What are the key properties of ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate?
ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 11439734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).